A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2- one

Journal of Molecular Structure: THEOCHEM

Volumn 459, Issue 1-3, 1999, Pages 163-170

  Xu, Shucheng ^a   Wang, Chengdong ^a   Sha, Guohe ^a   Xie, Jinchun ^a   Yang, Zhongzhi ^b  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b LIAONING NORMAL UNIVERSITY   (China)

Author keywords

4 Methyl 3 penten 2 one; DFT; SCRF; Solvent effects

Indexed keywords

KETONE; MESITYL OXIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONFORMATION; GEOMETRY; MOLECULAR MODEL; SOLVATION; VIBRATION;

EID: 0033535018     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00272-3     Document Type: Article

References (24)

1. Richard R., Sauvage P. J. Org. Chem. 51:1986;62.
2. Duhaime R.M., Weedon A.C. J. Am. Chem. Soc. 109:1987;2479.
3. Bienrenue A. J. Am. Chem. Soc. 95:1973;7345.
4. Weedon A.C., Wong D.F. J. Photochem. 38:1987;289.
5. Montaudo G., Librando V. J. Am. Chem. Soc. 95:1973;6365.
6. F.A. Carey, R. Sundberg, Advanced Organic Chemistry, Part A, Plenum Press in New York and London, 1990.
7. Sadtler Research Laboratory, INC. Sadtler Standard Spectra, Commercial Composite Infrared Indexs, 18001k, 1978.
8. Xu S., Zhao B., Wang Z., Fan Y. J. Mol. Struc., Theochem. 428:1998;123-130.
9. Onsager L. J. Am. Chem. Soc. 58:1936;1486.
10. Karelson M.M., Zemer M.C. J. Phys. Chem. 96:1992;6949.
11. Szafran M., Karelson M.M., Katritky A.R., Kout M.C., Zemer J. J. Comp. Chem. 14:1993;371.
12. Wong M.W., Frisch M.J., Wiberg K.B. J. Am. Chem. Soc. 113:1990;4776.
13. Tapia O., Goscinski O. Mol. Phys. 29:1975;1653.
14. W.J. Hehre, L. Radom, P.v.R. Schleger, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
15. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian Inc., Pittsburgh, PA, 1996.
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, Gaussian 94, Revision D. 4, Gaussian Inc., Pittsburgh, PA, 1995.
17. Johnson B.G., Gill P.M.W., Pople J.A. J. Chem. Phys. 98:1993;5612.
18. R.C. Weast, D.R. Lide, M.J. Astle, CRC Handbook of Chemistry and Physics, 70th ed., CRC Press, Boca Raton, FL, 1989-1990.
19. J.A. Dean, Lance's Handbook of Chemistry, 13th ed. McGraw-Hill, New York, 1985.
20. E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
21. Mirkin N.G., Krimm S. J. Phys. Chem. 97:1993;13887.
22. Pople J.A., Scott A.P., Wong M.W., Radom L. Israel J. Chem. 33:1993;345.
23. Wiberg K.B., Rosenberg R.E. J. Phys. Chem. 96:1992;8282.
24. Durig J.R., Wang A., Little T.S. J. Mol. Struct. 269:1992;285.